Chlorine in PDB 5mk8: Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin

The structure of Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin, PDB code: 5mk8 was solved by J.R.Davies, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	118.01 / 1.95
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.009, 118.009, 173.826, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.2

The binding sites of Chlorine atom in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin (pdb code 5mk8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin, PDB code: 5mk8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1307 b:34.7 occ:1.00 N A:GLU1070 3.1 18.4 1.0 ND2 A:ASN930 3.2 22.7 1.0 CB A:ASN930 3.7 18.1 1.0 CB A:GLU1070 3.7 20.2 1.0 CB A:LYS1069 3.7 23.0 1.0 CA A:LYS1069 3.9 21.3 1.0 CA A:GLU1070 3.9 20.2 1.0 CG A:ASN930 3.9 20.9 1.0 C A:LYS1069 4.0 18.2 1.0 O A:GLU1070 4.1 20.3 1.0 C A:GLU1070 4.5 24.1 1.0 CG A:LYS1069 4.7 23.3 1.0 OE1 A:GLU1070 4.9 28.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1308 b:32.9 occ:1.00 N A:LYS1090 3.3 18.8 1.0 O A:HOH1583 3.3 40.9 1.0 NZ A:LYS1228 3.5 21.9 0.3 CE A:LYS1228 3.5 32.3 0.7 O A:HOH1405 3.6 43.5 1.0 CA A:LEU1089 3.6 21.2 1.0 N A:GLU1218 3.8 53.5 1.0 CE A:LYS1228 3.9 30.6 0.3 CA A:SER1217 4.0 36.0 1.0 C A:LEU1089 4.0 21.0 1.0 CB A:LEU1089 4.1 22.6 1.0 CB A:SER1217 4.1 36.3 1.0 O A:LYS1090 4.2 21.5 1.0 CG A:LEU1089 4.3 23.6 1.0 CA A:LYS1090 4.3 20.9 1.0 CB A:LYS1090 4.4 18.3 1.0 NZ A:LYS1228 4.4 23.6 0.7 C A:SER1217 4.4 41.2 1.0 CG A:LYS1090 4.4 27.0 1.0 CG A:GLU1218 4.5 50.8 1.0 CD A:LYS1228 4.5 29.1 0.7 O A:ILE1088 4.6 24.4 1.0 OE1 A:GLU1218 4.7 58.5 1.0 CB A:GLU1218 4.7 61.5 1.0 C A:LYS1090 4.8 19.4 1.0 N A:LEU1089 4.8 22.8 1.0 CA A:GLU1218 4.9 59.2 1.0 CD2 A:LEU1089 4.9 25.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1306 b:34.4 occ:1.00 O B:HOH1689 2.7 36.1 1.0 N B:GLU1070 3.1 19.4 1.0 ND2 B:ASN930 3.2 18.8 1.0 CB B:GLU1070 3.7 19.9 1.0 CB B:LYS1069 3.7 24.8 1.0 CB B:ASN930 3.7 18.9 1.0 CA B:LYS1069 3.8 20.9 1.0 CA B:GLU1070 3.9 20.0 1.0 C B:LYS1069 3.9 20.7 1.0 CG B:ASN930 4.0 18.6 1.0 O B:GLU1070 4.1 21.2 1.0 O B:HOH1536 4.4 33.8 1.0 C B:GLU1070 4.5 22.7 1.0 O B:HOH1677 4.7 44.9 1.0 CG B:LYS1069 4.8 24.0 1.0 OE1 B:GLU1070 5.0 26.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Receptor-Binding Domain of the Fa Hybrid Clostridium Botulinum Neurotoxin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1307 b:30.0 occ:1.00 N B:LYS1090 3.2 24.5 1.0 CA B:LEU1089 3.7 26.5 1.0 NZ B:LYS1228 3.8 42.8 1.0 N B:GLU1218 3.9 54.5 1.0 C B:LEU1089 3.9 24.6 1.0 CA B:SER1217 4.0 38.6 1.0 CB B:SER1217 4.1 38.5 1.0 CB B:LEU1089 4.1 24.5 1.0 CB B:LYS1090 4.2 22.0 1.0 CA B:LYS1090 4.2 23.3 1.0 CG B:LEU1089 4.2 31.4 1.0 O B:LYS1090 4.2 22.7 1.0 CE B:LYS1228 4.2 45.3 1.0 CG B:LYS1090 4.3 24.7 1.0 C B:SER1217 4.4 44.8 1.0 O B:ILE1088 4.5 30.0 1.0 OE1 B:GLU1218 4.6 69.6 1.0 CD B:LYS1228 4.6 39.3 1.0 C B:LYS1090 4.7 19.4 1.0 CG B:GLU1218 4.7 57.6 1.0 CB B:GLU1218 4.7 59.2 1.0 CD2 B:LEU1089 4.8 29.3 1.0 N B:LEU1089 4.8 27.7 1.0 CA B:GLU1218 4.9 58.9 1.0

J.R.Davies, G.S.Hackett, S.M.Liu, K.R.Acharya. High Resolution Crystal Structures of the Receptor-Binding Domain Ofclostridium Botulinumneurotoxin Serotypes A and Fa. Peerj V. 6 E4552 2018.
ISSN: ESSN 2167-8359
PubMed: 29576992
DOI: 10.7717/PEERJ.4552